(2S)-N-(2-ethylhexyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide

• ChemBase ID: 202400
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: [C@]12(N(C(=O)N(C1=O)[C@H](C(=O)NCC(CC)CCCC)C)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: CCCCC(CNC(=O)[C@@H](N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C)CC
• InChI: InChI=1S/C25H34N4O3/c1-5-7-10-17(6-2)15-26-22(30)16(3)29-23(31)25(4)21-19(13-14-28(25)24(29)32)18-11-8-9-12-20(18)27-21/h8-9,11-12,16-17,27H,5-7,10,13-15H2,1-4H3,(H,26,30)/t16-,17?,25-/m0/s1
• InChIKey: HBPHGEOCKVHMIJ-CIYPRMSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-ethylhexyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide
• IUPAC Traditional name: (2S)-N-(2-ethylhexyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]propanamide

Database IDs

• PubChem SID: 164258310
• PubChem CID: 16400139

CALCULATED PROPERTIES

• Acid pKa: 14.892246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9110374
• LogD (pH = 7.4): 3.9110374
• Log P: 3.9110374
• Molar Refractivity: 123.6299 cm^3
• Polarizability: 48.996414 Å^3
• Polar Surface Area: 85.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds